Curate this paper into an ORD dataset

Build an Open Reaction Database (ORD) dataset of the reactions reported in:

• Paper: Advances in Base-Metal Catalysis: Development of a Screening Platform for Nickel-Catalyzed Borylations of Aryl (Pseudo)halides with B2(OH)4
• Authors: John R. Coombs, Rebecca A. Green, F. E. ROBERTS et al.
• Published: Organometallics, 2018-08-14
• DOI: 10.1021/acs.organomet.8b00307
• ORD wishlist card: open on GitHub

The reference input card holds these facts, the source-data locations and the notes below in machine-readable form.

Scope

Every reaction the paper reports with its data (the wishlist estimates about 336 reactions; HTE): inputs with amounts and roles, conditions, workups, outcomes and provenance, following the ord-curation Skill. Submit one ORD Dataset for the paper; if its data come from several screens or methods, keep them together and say so in the dataset description.

Source data

Source: Organometallics 10.1021/acs.organomet.8b00307 (Bristol-Myers Squibb). HTE screening platform for Ni-catalysed borylation of aryl (pseudo)halides with B2(OH)4, about 336 reactions. The complete reaction data are spreadsheets held by the originating company, spread over about 15 sheets. These may need modified ORD templates, and a compound list will need SMILES generation. ORD is already coordinating curation of this paper with the company.

Known locations:

• https://doi.org/10.1021/acs.organomet.8b00307: Organometallics article and SI (Ni-catalysed borylation screening platform) (license: ACS publisher license (closed))

Pitfalls

Data span many sheets with different layouts, so several templates may be needed. There are no SMILES; compound identities need name- or structure-to-SMILES conversion. The source spreadsheets are not public, so reviewers cannot check the data against a public source.

Deliver

• dataset: the ORD Dataset, compressed (.binpb.gz, .pb.gz, .txtpb.gz, .pbtxt.gz or .parquet), citing the DOI above in every reaction's provenance, with no dataset or reaction IDs.
• sources: a .zip with a README.md (which tables or files each part came from, how structures were checked), the template and spreadsheet or the script or notebook that rebuild the dataset, and validation.txt, the output of ORD's validator (ord-schema 0.8.3) on the dataset file.

Before you start

Open the wishlist card. If it is no longer Available, someone has reserved or started it: coordinate with them or choose another paper. Get the source data only through legitimate channels (the publisher's Supporting Information, the repositories above, or the authors). Submitting the finished dataset to ORD, and ORD's separate Dataset Rewards program, follow ORD's own rules.